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Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

In the trication of the title hydrated mol­ecular salt, C(28)H(40)N(3)O(3+)·3Cl(−)·2H(2)O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat...

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Detalles Bibliográficos
Autores principales: Nesterov, Volodymyr V., Zakharov, Lev N., Nesterov, Vladimir N., Shulaev, Vladimir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719826/
https://www.ncbi.nlm.nih.gov/pubmed/26870417
http://dx.doi.org/10.1107/S2056989015020952
Descripción
Sumario:In the trication of the title hydrated mol­ecular salt, C(28)H(40)N(3)O(3+)·3Cl(−)·2H(2)O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di­ethyl­aza­niumyl substituents have a tetra­hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C—N—C of the di­ethyl­aza­niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N—H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C—H⋯O and C—H⋯Cl inter­actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio.